Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Acetyl-1H-pyrrole-2-carbaldehyde.

ABSTRACT: The title compound, C(7)H(7)NO(2), was synthesized via a one-pot Vilsmeier-Haack and subsequent Friedel-Crafts reaction. The pyrazole ring makes dihedral angles of 4.50?(9) and 2.06?(8)°, respectively, with the aldehyde and acetyl groups. In the crystal, classical N-H?O hydrogen bonds and weak C-H?O inter-actions assemble the mol-ecules into a chain along the b axis.

SUBMITTER: Sun T

PROVIDER: S-EPMC3470319 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Acetyl-1H-pyrrole-2-carbaldehyde.

Sun Tao T Xie Jia-Wei JW Zhao Ren-Ying RY Zhu Ai-Guo AG Ge Yan-Qing YQ

Acta crystallographica. Section E, Structure reports online 20120919 Pt 10

The title compound, C(7)H(7)NO(2), was synthesized via a one-pot Vilsmeier-Haack and subsequent Friedel-Crafts reaction. The pyrazole ring makes dihedral angles of 4.50 (9) and 2.06 (8)°, respectively, with the aldehyde and acetyl groups. In the crystal, classical N-H⋯O hydrogen bonds and weak C-H⋯O inter-actions assemble the mol-ecules into a chain along the b axis. ...[more]

PMID: 23125732

Similar Datasets

1-(2-Nitro-benz-yl)-1H-pyrrole-2-carbaldehyde.

Project description:In the title compound, C(12)H(10)N(2)O(3), the five- and six-membered rings form a dihedral angle of 83.96?(6)°. The nitro group is twisted by 5.92?(8)° from the plane of the attached benzene ring. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into columns in the [100] direction, with a short distance of 3.725?(3)?Å between the centroids of benzene rings inside these columns.

| S-EPMC3120449 | biostudies-literature

1H-Indole-3-carbaldehyde.

Project description:In the title compound, C(9)H(7)NO, the benzene ring forms a dihedral angle of 3.98?(12)° with the pyrrole ring. In the crystal, N-H?O hydrogen bonds links the mol-ecules into chains which run parallel to [02-1].

| S-EPMC3515237 | biostudies-literature

Dimethyl 5-acetyl-1-hy-droxy-4-methyl-1H-pyrrole-2,3-di-carboxyl-ate, an oxidation-resistant N-hy-droxy-pyrrole.

Project description:The title compound, C11H13NO6, exhibits an intra-molecular O-H⋯O=C hydrogen bond between the N-hydroxyl H atom and carbonyl O atom of the neighboring acetyl group. This finding contradicts a previously published model in which the hydrogen bond was postulated to occur with the neighboring carbomethoxy group. This relatively strong hydrogen bond [O-H⋯O: D = 2.5583 (11) Å and θ = 152°] may underlie the resistance of the title compound to oxidation into the corresponding nitroxide.

| S-EPMC3998280 | biostudies-literature

1H-Indole-3-carbaldehyde azine.

Project description:The molecule of the title compound, C(18)H(14)N(4), lies on a center of inversion such that there is one half-mol-ecule in the asymmetric unit. The N-N single bond adopts a trans configuration and the indole fused-ring system is nearly coplanar with the -CH=N-N=CH- fragment [dihedral angle = 9.8?(2)°]. Adjacent mol-ecules are linked by indole-azine N-H?N hydrogen bonds into a layer motif.

| S-EPMC2960762 | biostudies-literature

1H-Pyrrole-2-carbohydrazide.

Project description:The title compound, C(5)H(7)N(3)O, was obtained by the reaction of ethyl 1H-pyrrol-2-carboxyl-ate and hydrazide hydrate. In the crystal, mol-ecules are linked via inter-molecular N-H⋯N and N-H⋯O hydrogen bonds, forming a supra-molecular grid.

| S-EPMC3051602 | biostudies-literature

1,3-Diphenyl-1H-pyrazole-4-carbaldehyde.

Project description:There are four mol-ecules in the asymmetric unit of the title compound, C(16)H(12)N(2)O. The dihedral angle between the phenyl rings in the mol-ecules are 22.2?(2), 22.4?(2), 25.1?(3) and 41.9?(2)°. In the crystal, mol-ecules form dimers due to inter-molecular C-H?O hydrogen bonds, which result in one R(2) (2)(10) and two R(2) (1)(7) ring motifs. Weak aromatic ?-? stacking [centroid-centroid separation = 3.788?(3)?Å] and C-H?? inter-actions may also consolidate the packing.

| S-EPMC3011511 | biostudies-literature

1-Phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(10)H(8)N(2)O, the five- and six-membered rings form a dihedral angle of 10.14?(9)°. The aldehyde group is almost coplanar with the pyrazole ring to which it is connected [O-C-C-C torsion angle = -179.35?(17)°]. In the crystal, inversion dimers are linked by four C-H?O inter-actions as the carbonyl O atom accepts two such bonds. The dimeric aggregates are linked into supra-molecular layers in the ac plane by C-H?? and ?-? [ring centroid(pyrrole)?ring centroid(phen-yl) = 3.8058?(10)?Å] inter-actions.

| S-EPMC3344042 | biostudies-literature

1-Vinyl-1H-indole-3-carbaldehyde.

Project description:In the title compound, C(11)H(9)NO, the C and O atoms of the attached carbaldehyde group deviate by just 0.052?(2) and 0.076?(1)?Å, respectively, from the mean plane of the indole ring system. In addition to van der Waals forces, the mol-ecular packing is stabilized by C-H?O hydrogen bonds, which form a C(7) chain motif, and ?-? inter-actions (centroid-centroid distance 3.637?Å) between the pyrrole and benzene rings of the indole ring system.

| S-EPMC2961622 | biostudies-literature

5-Methyl-1H-indole-3-carbaldehyde.

Project description:The title mol-ecule, C(10)H(9)NO, is almost planar with an r.m.s. deviation for all non-H atoms of 0.0115 Å. In the crystal, mol-ecules are connected through N-H⋯O hydrogen bonds into chains running along [021]. The chains are further connected via C-H⋯π inter-actions, forming layers in the bc plane.

| S-EPMC3435712 | biostudies-literature

1H-Pyrrole-2-carboxylic acid.

Project description:In the title compound, C(5)H(5)NO(2), the pyrrole ring and its carboxyl substituent are close to coplanar, with a dihedral angle of 11.7 (3)° between the planes. In the crystal structure, adjacent mol-ecules are linked by pairs of O-H⋯O hydrogen bonds to form inversion dimers. Additional N-H⋯O hydrogen bonds link these dimers into chains extending along the a axis.

| S-EPMC2977796 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data